Molecule Validation and Standardization
☆189Apr 16, 2020Updated 6 years ago
Alternatives and similar repositories for MolVS
Users that are interested in MolVS are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Molecular standardisation tool☆78Aug 23, 2020Updated 5 years ago
- Python wrapper for the PubChem PUG REST API.☆514Sep 8, 2025Updated 11 months ago
- Python wrapper for the ChemSpider API☆119Sep 9, 2018Updated 7 years ago
- ☆14Oct 16, 2022Updated 3 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆294Jun 3, 2026Updated 2 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ChEMBL database structure pipelines☆246Nov 24, 2025Updated 8 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆171Feb 17, 2026Updated 5 months ago
- Simple RDKit molecule editor GUI using PySide☆179May 3, 2026Updated 3 months ago
- Interactive molecule viewer for 2D structures☆257Dec 27, 2025Updated 7 months ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆861May 17, 2025Updated last year
- Simple package for fast molecular similarity searches☆177Jul 16, 2026Updated 3 weeks ago
- psi4+RDKit☆107May 13, 2025Updated last year
- Molecular Processing Made Easy.☆545May 20, 2026Updated 2 months ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆249Apr 26, 2022Updated 4 years ago
- A tool for retrosynthetic planning☆876Apr 13, 2026Updated 3 months ago
- 3D molecular fingerprints☆144Feb 4, 2025Updated last year
- a molecular descriptor calculator☆477Feb 7, 2024Updated 2 years ago
- ☆137Nov 6, 2022Updated 3 years ago
- ☆78Aug 3, 2023Updated 3 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆202Jan 27, 2022Updated 4 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆530Aug 1, 2026Updated last week
- A Cuda/Thrust implementation of fingerprint similarity searching☆113Jan 24, 2024Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A python package for chemical space visualization.☆155Jun 1, 2026Updated 2 months ago
- Derivation of structural alerts from bioactivity data sets☆32Mar 6, 2016Updated 10 years ago
- ☆122Jan 20, 2021Updated 5 years ago
- ☆377May 24, 2025Updated last year
- Automatically extract chemical information from scientific documents☆363Jul 27, 2023Updated 3 years ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆168Apr 7, 2023Updated 3 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆280Oct 26, 2024Updated last year
- Simplified and standard interface to a number of cheminformatics toolkits☆89Nov 4, 2023Updated 2 years ago
- A deep learning framework for molecular docking☆960Jun 29, 2026Updated last month
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- machine learning, molecular descriptor☆122Apr 10, 2023Updated 3 years ago
- Python wrapper for the NCI Chemical Identifier Resolver (CIR)☆137Mar 8, 2024Updated 2 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆381Feb 13, 2026Updated 5 months ago
- active learning for accelerated high-throughput virtual screening☆212Jun 15, 2024Updated 2 years ago
- blogpost notebooks☆20Aug 18, 2020Updated 5 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆249Apr 13, 2023Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆47Jan 27, 2022Updated 4 years ago